MolNFT v1 · #91571 · protein
Structure of dhp a in complex with 2,4,6-tribromophenol in 20% methanol
4FH7 · Dehaloperoxidase a: “Structure of dhp a in complex with 2,4,6-tribromophenol in 20% methanol”. X-ray diffraction, 4 ligands (HEM, TBP, SO4), 3 pockets (best druggability 0.71). MolNFT v1 #91571 on GenesisL1: 3D structure, binding…
- PDB
- 4FH7
- Type
- protein
- Length
- 274 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehaloperoxidase a
- UniProt
- Q9NAV8
- Ligands
- HEM, TBP, SO4, OXY
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dehaloperoxidase a | protein | 137 | 77% helix, 1% strand | Q9NAV8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- TBP · 2,4,6-tribromophenol · ligand · chains A
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
- OXY · Oxygen molecule · ion · chains A
- MOH · Methanol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 225 | 0.71 | 0.86 | 25 | HEM, TBP, OXY |
| 2 | 237 | 0.71 | 0.86 | 27 | HEM |
| 3 | 111 | 0.38 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 236 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4FH7 · Structure of DHP A in complex with 2,4,6-tribromophenol in 20% methanol · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9NAV8
- Elsewhere: RCSB PDB 4FH7 · PDBe 4FH7 · UniProt Q9NAV8
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